USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 461 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 LYS NZ :NH3+ -153:sc= 1.04 (180deg=0) USER MOD Set 1.2: A 50 GLN : amide:sc= 1.53 K(o=2.7,f=-7.3!) USER MOD Set 1.3: A 51 ASN : amide:sc= 0.0949 K(o=2.7,f=-8.3!) USER MOD Set 2.1: A 8 TYR OH : rot 39:sc= 1.3 USER MOD Set 2.2: A 44 GLN : amide:sc= 0.696 K(o=2,f=-3.4!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.679 USER MOD Single : A 11 TYR OH : rot -19:sc= 1.26 USER MOD Single : A 12 GLN : amide:sc= 1.34 K(o=1.3,f=-3.3!) USER MOD Single : A 13 THR OG1 : rot 80:sc= 0.998 USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= -0.782! (180deg=-3.46!) USER MOD Single : A 21 HIS : no HE2:sc= 0.319 K(o=0.32,f=-7.3!) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.332 F(o=-1.1!,f=-0.33) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0045 USER MOD Single : A 36 HIS : no HD1:sc= -0.143 X(o=-0.14,f=-0.21) USER MOD Single : A 39 SER OG : rot -15:sc= 1.03 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.32) USER MOD ----------------------------------------------------------------- ATOM 32 N TYR A 8 -1.117 5.351 9.810 1.00 1.14 N ATOM 33 CA TYR A 8 -2.007 5.300 8.660 1.00 0.76 C ATOM 34 C TYR A 8 -3.451 5.294 9.164 1.00 0.69 C ATOM 35 O TYR A 8 -3.714 4.793 10.258 1.00 1.11 O ATOM 36 CB TYR A 8 -1.733 4.014 7.867 1.00 0.62 C ATOM 37 CG TYR A 8 -0.264 3.684 7.671 1.00 0.80 C ATOM 38 CD1 TYR A 8 0.461 4.293 6.637 1.00 1.29 C ATOM 39 CD2 TYR A 8 0.383 2.799 8.553 1.00 1.28 C ATOM 40 CE1 TYR A 8 1.820 3.985 6.455 1.00 1.52 C ATOM 41 CE2 TYR A 8 1.758 2.546 8.414 1.00 1.54 C ATOM 42 CZ TYR A 8 2.474 3.125 7.354 1.00 1.43 C ATOM 43 OH TYR A 8 3.787 2.809 7.183 1.00 1.83 O ATOM 0 HA TYR A 8 -1.842 6.163 8.014 1.00 0.76 H new ATOM 0 HB2 TYR A 8 -2.213 3.180 8.379 1.00 0.62 H new ATOM 0 HB3 TYR A 8 -2.205 4.101 6.888 1.00 0.62 H new ATOM 0 HD1 TYR A 8 -0.025 4.999 5.980 1.00 1.29 H new ATOM 0 HD2 TYR A 8 -0.178 2.314 9.338 1.00 1.28 H new ATOM 0 HE1 TYR A 8 2.363 4.410 5.623 1.00 1.52 H new ATOM 0 HE2 TYR A 8 2.264 1.906 9.122 1.00 1.54 H new ATOM 0 HH TYR A 8 4.279 3.603 6.886 1.00 1.83 H new ATOM 53 N THR A 9 -4.400 5.834 8.395 1.00 0.47 N ATOM 54 CA THR A 9 -5.794 5.754 8.819 1.00 0.52 C ATOM 55 C THR A 9 -6.270 4.295 8.774 1.00 0.40 C ATOM 56 O THR A 9 -5.661 3.449 8.112 1.00 0.35 O ATOM 57 CB THR A 9 -6.698 6.687 7.996 1.00 0.77 C ATOM 58 OG1 THR A 9 -6.914 6.182 6.695 1.00 2.20 O ATOM 59 CG2 THR A 9 -6.129 8.107 7.911 1.00 1.17 C ATOM 0 H THR A 9 -4.237 6.313 7.509 1.00 0.47 H new ATOM 0 HA THR A 9 -5.863 6.102 9.850 1.00 0.52 H new ATOM 0 HB THR A 9 -7.653 6.731 8.519 1.00 0.77 H new ATOM 0 HG1 THR A 9 -7.493 6.796 6.198 1.00 2.20 H new ATOM 0 HG21 THR A 9 -6.799 8.733 7.321 1.00 1.17 H new ATOM 0 HG22 THR A 9 -6.035 8.522 8.915 1.00 1.17 H new ATOM 0 HG23 THR A 9 -5.148 8.078 7.437 1.00 1.17 H new ATOM 67 N ARG A 10 -7.380 3.993 9.457 1.00 0.47 N ATOM 68 CA ARG A 10 -8.004 2.678 9.371 1.00 0.49 C ATOM 69 C ARG A 10 -8.298 2.363 7.907 1.00 0.43 C ATOM 70 O ARG A 10 -7.931 1.305 7.403 1.00 0.39 O ATOM 71 CB ARG A 10 -9.301 2.649 10.192 1.00 0.61 C ATOM 72 CG ARG A 10 -9.761 1.200 10.419 1.00 0.73 C ATOM 73 CD ARG A 10 -11.118 1.130 11.128 1.00 1.80 C ATOM 74 NE ARG A 10 -12.212 1.584 10.251 1.00 2.64 N ATOM 75 CZ ARG A 10 -13.512 1.600 10.591 1.00 3.82 C ATOM 76 NH1 ARG A 10 -13.884 1.209 11.815 1.00 4.35 N ATOM 77 NH2 ARG A 10 -14.432 2.005 9.708 1.00 5.07 N ATOM 0 H ARG A 10 -7.861 4.646 10.075 1.00 0.47 H new ATOM 0 HA ARG A 10 -7.327 1.926 9.777 1.00 0.49 H new ATOM 0 HB2 ARG A 10 -9.142 3.141 11.152 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -10.080 3.207 9.673 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -9.827 0.687 9.460 1.00 0.73 H new ATOM 0 HG3 ARG A 10 -9.015 0.672 11.013 1.00 0.73 H new ATOM 0 HD2 ARG A 10 -11.309 0.106 11.449 1.00 1.80 H new ATOM 0 HD3 ARG A 10 -11.092 1.746 12.027 1.00 1.80 H new ATOM 0 HE ARG A 10 -11.964 1.910 9.317 1.00 2.64 H new ATOM 0 HH11 ARG A 10 -13.182 0.900 12.487 1.00 4.35 H new ATOM 0 HH12 ARG A 10 -14.870 1.220 12.076 1.00 4.35 H new ATOM 0 HH21 ARG A 10 -14.147 2.302 8.775 1.00 5.07 H new ATOM 0 HH22 ARG A 10 -15.418 2.016 9.968 1.00 5.07 H new ATOM 91 N TYR A 11 -8.959 3.309 7.234 1.00 0.45 N ATOM 92 CA TYR A 11 -9.263 3.195 5.818 1.00 0.44 C ATOM 93 C TYR A 11 -8.000 2.912 5.016 1.00 0.39 C ATOM 94 O TYR A 11 -7.966 1.964 4.240 1.00 0.40 O ATOM 95 CB TYR A 11 -9.930 4.463 5.282 1.00 0.48 C ATOM 96 CG TYR A 11 -10.096 4.421 3.771 1.00 0.52 C ATOM 97 CD1 TYR A 11 -10.751 3.327 3.170 1.00 0.61 C ATOM 98 CD2 TYR A 11 -9.369 5.319 2.964 1.00 0.61 C ATOM 99 CE1 TYR A 11 -10.601 3.082 1.795 1.00 0.73 C ATOM 100 CE2 TYR A 11 -9.266 5.101 1.580 1.00 0.75 C ATOM 101 CZ TYR A 11 -9.848 3.963 1.000 1.00 0.79 C ATOM 102 OH TYR A 11 -9.674 3.706 -0.324 1.00 0.98 O ATOM 0 H TYR A 11 -9.295 4.172 7.661 1.00 0.45 H new ATOM 0 HA TYR A 11 -9.958 2.363 5.705 1.00 0.44 H new ATOM 0 HB2 TYR A 11 -10.906 4.586 5.751 1.00 0.48 H new ATOM 0 HB3 TYR A 11 -9.332 5.332 5.558 1.00 0.48 H new ATOM 0 HD1 TYR A 11 -11.370 2.675 3.769 1.00 0.61 H new ATOM 0 HD2 TYR A 11 -8.890 6.177 3.411 1.00 0.61 H new ATOM 0 HE1 TYR A 11 -11.065 2.215 1.348 1.00 0.73 H new ATOM 0 HE2 TYR A 11 -8.738 5.811 0.961 1.00 0.75 H new ATOM 0 HH TYR A 11 -9.858 2.760 -0.501 1.00 0.98 H new ATOM 112 N GLN A 12 -6.969 3.739 5.184 1.00 0.35 N ATOM 113 CA GLN A 12 -5.728 3.572 4.462 1.00 0.32 C ATOM 114 C GLN A 12 -5.177 2.161 4.667 1.00 0.29 C ATOM 115 O GLN A 12 -4.864 1.466 3.703 1.00 0.31 O ATOM 116 CB GLN A 12 -4.748 4.655 4.916 1.00 0.33 C ATOM 117 CG GLN A 12 -5.003 5.986 4.197 1.00 0.39 C ATOM 118 CD GLN A 12 -4.002 7.062 4.605 1.00 0.46 C ATOM 119 OE1 GLN A 12 -3.391 6.982 5.670 1.00 0.59 O ATOM 120 NE2 GLN A 12 -3.819 8.055 3.735 1.00 0.51 N ATOM 0 H GLN A 12 -6.979 4.535 5.822 1.00 0.35 H new ATOM 0 HA GLN A 12 -5.892 3.687 3.391 1.00 0.32 H new ATOM 0 HB2 GLN A 12 -4.838 4.800 5.993 1.00 0.33 H new ATOM 0 HB3 GLN A 12 -3.727 4.326 4.723 1.00 0.33 H new ATOM 0 HG2 GLN A 12 -4.948 5.831 3.119 1.00 0.39 H new ATOM 0 HG3 GLN A 12 -6.013 6.329 4.419 1.00 0.39 H new ATOM 0 HE21 GLN A 12 -4.351 8.075 2.865 1.00 0.51 H new ATOM 0 HE22 GLN A 12 -3.147 8.795 3.939 1.00 0.51 H new ATOM 129 N THR A 13 -5.101 1.719 5.922 1.00 0.27 N ATOM 130 CA THR A 13 -4.671 0.369 6.254 1.00 0.27 C ATOM 131 C THR A 13 -5.526 -0.669 5.513 1.00 0.27 C ATOM 132 O THR A 13 -4.988 -1.581 4.890 1.00 0.30 O ATOM 133 CB THR A 13 -4.712 0.180 7.778 1.00 0.31 C ATOM 134 OG1 THR A 13 -3.998 1.226 8.407 1.00 0.36 O ATOM 135 CG2 THR A 13 -4.069 -1.147 8.191 1.00 0.35 C ATOM 0 H THR A 13 -5.337 2.290 6.734 1.00 0.27 H new ATOM 0 HA THR A 13 -3.643 0.219 5.925 1.00 0.27 H new ATOM 0 HB THR A 13 -5.758 0.184 8.083 1.00 0.31 H new ATOM 0 HG1 THR A 13 -4.560 2.028 8.448 1.00 0.36 H new ATOM 0 HG21 THR A 13 -4.114 -1.251 9.275 1.00 0.35 H new ATOM 0 HG22 THR A 13 -4.607 -1.973 7.725 1.00 0.35 H new ATOM 0 HG23 THR A 13 -3.028 -1.163 7.868 1.00 0.35 H new ATOM 143 N LEU A 14 -6.853 -0.526 5.547 1.00 0.32 N ATOM 144 CA LEU A 14 -7.777 -1.410 4.861 1.00 0.37 C ATOM 145 C LEU A 14 -7.472 -1.439 3.360 1.00 0.39 C ATOM 146 O LEU A 14 -7.427 -2.502 2.742 1.00 0.46 O ATOM 147 CB LEU A 14 -9.203 -0.892 5.116 1.00 0.43 C ATOM 148 CG LEU A 14 -9.985 -1.713 6.148 1.00 0.74 C ATOM 149 CD1 LEU A 14 -11.266 -0.964 6.529 1.00 0.91 C ATOM 150 CD2 LEU A 14 -10.351 -3.106 5.616 1.00 1.02 C ATOM 0 H LEU A 14 -7.316 0.222 6.063 1.00 0.32 H new ATOM 0 HA LEU A 14 -7.677 -2.429 5.236 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.148 0.143 5.455 1.00 0.43 H new ATOM 0 HB3 LEU A 14 -9.753 -0.891 4.175 1.00 0.43 H new ATOM 0 HG LEU A 14 -9.346 -1.846 7.021 1.00 0.74 H new ATOM 0 HD11 LEU A 14 -11.823 -1.546 7.263 1.00 0.91 H new ATOM 0 HD12 LEU A 14 -11.008 0.005 6.955 1.00 0.91 H new ATOM 0 HD13 LEU A 14 -11.880 -0.817 5.640 1.00 0.91 H new ATOM 0 HD21 LEU A 14 -10.904 -3.653 6.379 1.00 1.02 H new ATOM 0 HD22 LEU A 14 -10.969 -3.004 4.724 1.00 1.02 H new ATOM 0 HD23 LEU A 14 -9.441 -3.651 5.367 1.00 1.02 H new ATOM 162 N GLU A 15 -7.271 -0.261 2.767 1.00 0.44 N ATOM 163 CA GLU A 15 -7.034 -0.096 1.346 1.00 0.56 C ATOM 164 C GLU A 15 -5.737 -0.809 0.970 1.00 0.46 C ATOM 165 O GLU A 15 -5.696 -1.602 0.034 1.00 0.48 O ATOM 166 CB GLU A 15 -7.024 1.408 1.018 1.00 0.74 C ATOM 167 CG GLU A 15 -7.011 1.718 -0.486 1.00 1.03 C ATOM 168 CD GLU A 15 -8.146 1.034 -1.219 1.00 1.23 C ATOM 169 OE1 GLU A 15 -9.308 1.138 -0.758 1.00 2.43 O ATOM 170 OE2 GLU A 15 -7.861 0.243 -2.142 1.00 2.07 O ATOM 0 H GLU A 15 -7.270 0.621 3.280 1.00 0.44 H new ATOM 0 HA GLU A 15 -7.826 -0.549 0.750 1.00 0.56 H new ATOM 0 HB2 GLU A 15 -7.901 1.873 1.467 1.00 0.74 H new ATOM 0 HB3 GLU A 15 -6.149 1.865 1.480 1.00 0.74 H new ATOM 0 HG2 GLU A 15 -7.082 2.796 -0.634 1.00 1.03 H new ATOM 0 HG3 GLU A 15 -6.060 1.399 -0.913 1.00 1.03 H new ATOM 177 N LEU A 16 -4.689 -0.581 1.756 1.00 0.38 N ATOM 178 CA LEU A 16 -3.422 -1.256 1.620 1.00 0.32 C ATOM 179 C LEU A 16 -3.590 -2.759 1.702 1.00 0.32 C ATOM 180 O LEU A 16 -3.025 -3.482 0.885 1.00 0.33 O ATOM 181 CB LEU A 16 -2.500 -0.799 2.743 1.00 0.26 C ATOM 182 CG LEU A 16 -1.836 0.521 2.386 1.00 0.34 C ATOM 183 CD1 LEU A 16 -1.391 1.188 3.684 1.00 0.34 C ATOM 184 CD2 LEU A 16 -0.638 0.245 1.482 1.00 0.40 C ATOM 0 H LEU A 16 -4.707 0.095 2.519 1.00 0.38 H new ATOM 0 HA LEU A 16 -2.999 -1.009 0.646 1.00 0.32 H new ATOM 0 HB2 LEU A 16 -3.069 -0.688 3.666 1.00 0.26 H new ATOM 0 HB3 LEU A 16 -1.739 -1.557 2.927 1.00 0.26 H new ATOM 0 HG LEU A 16 -2.524 1.179 1.856 1.00 0.34 H new ATOM 0 HD11 LEU A 16 -0.910 2.140 3.458 1.00 0.34 H new ATOM 0 HD12 LEU A 16 -2.259 1.362 4.320 1.00 0.34 H new ATOM 0 HD13 LEU A 16 -0.686 0.539 4.203 1.00 0.34 H new ATOM 0 HD21 LEU A 16 -0.155 1.186 1.220 1.00 0.40 H new ATOM 0 HD22 LEU A 16 0.073 -0.394 2.005 1.00 0.40 H new ATOM 0 HD23 LEU A 16 -0.975 -0.254 0.574 1.00 0.40 H new ATOM 196 N GLU A 17 -4.331 -3.244 2.697 1.00 0.35 N ATOM 197 CA GLU A 17 -4.480 -4.661 2.883 1.00 0.37 C ATOM 198 C GLU A 17 -5.258 -5.251 1.702 1.00 0.42 C ATOM 199 O GLU A 17 -4.888 -6.314 1.208 1.00 0.44 O ATOM 200 CB GLU A 17 -5.083 -4.931 4.266 1.00 0.44 C ATOM 201 CG GLU A 17 -4.146 -5.867 5.039 1.00 0.59 C ATOM 202 CD GLU A 17 -4.733 -6.401 6.339 1.00 1.32 C ATOM 203 OE1 GLU A 17 -5.891 -6.058 6.645 1.00 2.49 O ATOM 204 OE2 GLU A 17 -3.979 -7.155 7.001 1.00 2.13 O ATOM 0 H GLU A 17 -4.830 -2.669 3.376 1.00 0.35 H new ATOM 0 HA GLU A 17 -3.518 -5.174 2.880 1.00 0.37 H new ATOM 0 HB2 GLU A 17 -5.215 -3.995 4.810 1.00 0.44 H new ATOM 0 HB3 GLU A 17 -6.070 -5.383 4.166 1.00 0.44 H new ATOM 0 HG2 GLU A 17 -3.882 -6.709 4.399 1.00 0.59 H new ATOM 0 HG3 GLU A 17 -3.221 -5.335 5.262 1.00 0.59 H new ATOM 211 N LYS A 18 -6.262 -4.533 1.181 1.00 0.49 N ATOM 212 CA LYS A 18 -6.880 -4.901 -0.086 1.00 0.55 C ATOM 213 C LYS A 18 -5.807 -5.005 -1.168 1.00 0.55 C ATOM 214 O LYS A 18 -5.711 -6.047 -1.817 1.00 0.64 O ATOM 215 CB LYS A 18 -7.980 -3.914 -0.514 1.00 0.69 C ATOM 216 CG LYS A 18 -8.825 -4.492 -1.668 1.00 0.69 C ATOM 217 CD LYS A 18 -9.442 -3.449 -2.618 1.00 1.82 C ATOM 218 CE LYS A 18 -10.355 -2.400 -1.963 1.00 2.38 C ATOM 219 NZ LYS A 18 -9.574 -1.423 -1.189 1.00 3.33 N ATOM 0 H LYS A 18 -6.657 -3.701 1.619 1.00 0.49 H new ATOM 0 HA LYS A 18 -7.362 -5.869 0.051 1.00 0.55 H new ATOM 0 HB2 LYS A 18 -8.624 -3.691 0.337 1.00 0.69 H new ATOM 0 HB3 LYS A 18 -7.527 -2.973 -0.826 1.00 0.69 H new ATOM 0 HG2 LYS A 18 -8.199 -5.166 -2.252 1.00 0.69 H new ATOM 0 HG3 LYS A 18 -9.629 -5.092 -1.242 1.00 0.69 H new ATOM 0 HD2 LYS A 18 -8.632 -2.929 -3.130 1.00 1.82 H new ATOM 0 HD3 LYS A 18 -10.015 -3.975 -3.381 1.00 1.82 H new ATOM 0 HE2 LYS A 18 -10.929 -1.883 -2.732 1.00 2.38 H new ATOM 0 HE3 LYS A 18 -11.072 -2.896 -1.309 1.00 2.38 H new ATOM 0 HZ1 LYS A 18 -10.126 -0.549 -1.075 1.00 3.33 H new ATOM 0 HZ2 LYS A 18 -9.354 -1.818 -0.253 1.00 3.33 H new ATOM 0 HZ3 LYS A 18 -8.689 -1.210 -1.692 1.00 3.33 H new ATOM 233 N GLU A 19 -5.011 -3.946 -1.372 1.00 0.57 N ATOM 234 CA GLU A 19 -4.051 -3.935 -2.469 1.00 0.70 C ATOM 235 C GLU A 19 -3.072 -5.093 -2.328 1.00 0.78 C ATOM 236 O GLU A 19 -2.728 -5.727 -3.317 1.00 1.08 O ATOM 237 CB GLU A 19 -3.352 -2.573 -2.548 1.00 0.83 C ATOM 238 CG GLU A 19 -4.269 -1.561 -3.244 1.00 2.02 C ATOM 239 CD GLU A 19 -4.305 -1.803 -4.745 1.00 1.80 C ATOM 240 OE1 GLU A 19 -3.329 -1.424 -5.427 1.00 2.02 O ATOM 241 OE2 GLU A 19 -5.303 -2.378 -5.231 1.00 2.89 O ATOM 0 H GLU A 19 -5.016 -3.102 -0.799 1.00 0.57 H new ATOM 0 HA GLU A 19 -4.575 -4.079 -3.414 1.00 0.70 H new ATOM 0 HB2 GLU A 19 -3.102 -2.223 -1.546 1.00 0.83 H new ATOM 0 HB3 GLU A 19 -2.415 -2.666 -3.096 1.00 0.83 H new ATOM 0 HG2 GLU A 19 -5.277 -1.636 -2.835 1.00 2.02 H new ATOM 0 HG3 GLU A 19 -3.918 -0.549 -3.043 1.00 2.02 H new ATOM 248 N PHE A 20 -2.649 -5.378 -1.100 1.00 0.61 N ATOM 249 CA PHE A 20 -1.697 -6.422 -0.776 1.00 0.69 C ATOM 250 C PHE A 20 -2.275 -7.812 -1.013 1.00 0.67 C ATOM 251 O PHE A 20 -1.650 -8.664 -1.642 1.00 0.79 O ATOM 252 CB PHE A 20 -1.282 -6.253 0.679 1.00 0.76 C ATOM 253 CG PHE A 20 -0.103 -7.110 1.078 1.00 0.83 C ATOM 254 CD1 PHE A 20 1.199 -6.638 0.845 1.00 1.04 C ATOM 255 CD2 PHE A 20 -0.299 -8.375 1.665 1.00 0.87 C ATOM 256 CE1 PHE A 20 2.299 -7.372 1.311 1.00 1.13 C ATOM 257 CE2 PHE A 20 0.805 -9.110 2.129 1.00 0.97 C ATOM 258 CZ PHE A 20 2.100 -8.583 1.994 1.00 1.04 C ATOM 0 H PHE A 20 -2.974 -4.868 -0.279 1.00 0.61 H new ATOM 0 HA PHE A 20 -0.830 -6.330 -1.431 1.00 0.69 H new ATOM 0 HB2 PHE A 20 -1.036 -5.206 0.858 1.00 0.76 H new ATOM 0 HB3 PHE A 20 -2.130 -6.496 1.320 1.00 0.76 H new ATOM 0 HD1 PHE A 20 1.352 -5.713 0.309 1.00 1.04 H new ATOM 0 HD2 PHE A 20 -1.296 -8.779 1.758 1.00 0.87 H new ATOM 0 HE1 PHE A 20 3.301 -7.005 1.144 1.00 1.13 H new ATOM 0 HE2 PHE A 20 0.658 -10.077 2.588 1.00 0.97 H new ATOM 0 HZ PHE A 20 2.943 -9.109 2.416 1.00 1.04 H new ATOM 268 N HIS A 21 -3.455 -8.090 -0.460 1.00 0.59 N ATOM 269 CA HIS A 21 -4.072 -9.394 -0.621 1.00 0.65 C ATOM 270 C HIS A 21 -4.399 -9.620 -2.093 1.00 0.66 C ATOM 271 O HIS A 21 -4.075 -10.679 -2.627 1.00 1.01 O ATOM 272 CB HIS A 21 -5.257 -9.568 0.334 1.00 0.79 C ATOM 273 CG HIS A 21 -4.773 -9.927 1.719 1.00 2.12 C ATOM 274 ND1 HIS A 21 -4.778 -11.197 2.253 1.00 2.82 N ATOM 275 CD2 HIS A 21 -3.915 -9.175 2.477 1.00 3.88 C ATOM 276 CE1 HIS A 21 -3.944 -11.201 3.308 1.00 4.38 C ATOM 277 NE2 HIS A 21 -3.371 -9.997 3.469 1.00 5.15 N ATOM 0 H HIS A 21 -3.996 -7.430 0.099 1.00 0.59 H new ATOM 0 HA HIS A 21 -3.375 -10.182 -0.335 1.00 0.65 H new ATOM 0 HB2 HIS A 21 -5.838 -8.647 0.373 1.00 0.79 H new ATOM 0 HB3 HIS A 21 -5.921 -10.348 -0.039 1.00 0.79 H new ATOM 0 HD1 HIS A 21 -5.317 -11.992 1.910 1.00 2.82 H new ATOM 0 HD2 HIS A 21 -3.696 -8.127 2.333 1.00 3.88 H new ATOM 0 HE1 HIS A 21 -3.760 -12.057 3.940 1.00 4.38 H new ATOM 285 N PHE A 22 -4.920 -8.594 -2.768 1.00 0.60 N ATOM 286 CA PHE A 22 -5.119 -8.597 -4.210 1.00 0.66 C ATOM 287 C PHE A 22 -3.803 -8.940 -4.920 1.00 0.61 C ATOM 288 O PHE A 22 -3.709 -9.954 -5.611 1.00 0.81 O ATOM 289 CB PHE A 22 -5.659 -7.220 -4.627 1.00 0.74 C ATOM 290 CG PHE A 22 -5.702 -6.925 -6.112 1.00 0.98 C ATOM 291 CD1 PHE A 22 -6.242 -7.863 -7.012 1.00 1.32 C ATOM 292 CD2 PHE A 22 -5.248 -5.680 -6.588 1.00 1.34 C ATOM 293 CE1 PHE A 22 -6.292 -7.571 -8.386 1.00 1.64 C ATOM 294 CE2 PHE A 22 -5.296 -5.390 -7.962 1.00 1.63 C ATOM 295 CZ PHE A 22 -5.810 -6.339 -8.862 1.00 1.66 C ATOM 0 H PHE A 22 -5.218 -7.728 -2.318 1.00 0.60 H new ATOM 0 HA PHE A 22 -5.844 -9.358 -4.499 1.00 0.66 H new ATOM 0 HB2 PHE A 22 -6.669 -7.117 -4.231 1.00 0.74 H new ATOM 0 HB3 PHE A 22 -5.048 -6.456 -4.146 1.00 0.74 H new ATOM 0 HD1 PHE A 22 -6.618 -8.807 -6.647 1.00 1.32 H new ATOM 0 HD2 PHE A 22 -4.862 -4.946 -5.896 1.00 1.34 H new ATOM 0 HE1 PHE A 22 -6.701 -8.294 -9.077 1.00 1.64 H new ATOM 0 HE2 PHE A 22 -4.938 -4.438 -8.326 1.00 1.63 H new ATOM 0 HZ PHE A 22 -5.835 -6.122 -9.920 1.00 1.66 H new ATOM 305 N ASN A 23 -2.767 -8.123 -4.725 1.00 0.58 N ATOM 306 CA ASN A 23 -1.521 -8.193 -5.459 1.00 0.63 C ATOM 307 C ASN A 23 -0.340 -7.960 -4.508 1.00 0.65 C ATOM 308 O ASN A 23 -0.348 -7.046 -3.691 1.00 1.00 O ATOM 309 CB ASN A 23 -1.567 -7.149 -6.582 1.00 0.82 C ATOM 310 CG ASN A 23 -0.152 -6.773 -6.967 1.00 1.12 C ATOM 311 OD1 ASN A 23 0.418 -5.840 -6.218 1.00 1.83 O flip ATOM 312 ND2 ASN A 23 0.464 -7.392 -7.826 1.00 0.98 N flip ATOM 0 H ASN A 23 -2.781 -7.376 -4.030 1.00 0.58 H new ATOM 0 HA ASN A 23 -1.386 -9.180 -5.901 1.00 0.63 H new ATOM 0 HB2 ASN A 23 -2.098 -7.549 -7.446 1.00 0.82 H new ATOM 0 HB3 ASN A 23 -2.114 -6.266 -6.252 1.00 0.82 H new ATOM 0 HD21 ASN A 23 -0.011 -8.103 -8.382 1.00 0.98 H new ATOM 0 HD22 ASN A 23 1.452 -7.196 -7.985 1.00 0.98 H new ATOM 319 N ARG A 24 0.724 -8.750 -4.654 1.00 0.61 N ATOM 320 CA ARG A 24 1.860 -8.702 -3.744 1.00 0.70 C ATOM 321 C ARG A 24 2.784 -7.491 -3.951 1.00 0.62 C ATOM 322 O ARG A 24 3.317 -6.961 -2.971 1.00 0.82 O ATOM 323 CB ARG A 24 2.687 -9.985 -3.902 1.00 0.98 C ATOM 324 CG ARG A 24 2.615 -10.954 -2.709 1.00 1.24 C ATOM 325 CD ARG A 24 1.813 -12.231 -3.024 1.00 1.59 C ATOM 326 NE ARG A 24 0.508 -11.980 -3.664 1.00 2.68 N ATOM 327 CZ ARG A 24 -0.554 -11.402 -3.084 1.00 3.53 C ATOM 328 NH1 ARG A 24 -0.475 -11.012 -1.812 1.00 3.59 N ATOM 329 NH2 ARG A 24 -1.681 -11.211 -3.777 1.00 5.23 N ATOM 0 H ARG A 24 0.819 -9.436 -5.403 1.00 0.61 H new ATOM 0 HA ARG A 24 1.442 -8.608 -2.742 1.00 0.70 H new ATOM 0 HB2 ARG A 24 2.351 -10.508 -4.797 1.00 0.98 H new ATOM 0 HB3 ARG A 24 3.729 -9.710 -4.066 1.00 0.98 H new ATOM 0 HG2 ARG A 24 3.626 -11.230 -2.410 1.00 1.24 H new ATOM 0 HG3 ARG A 24 2.159 -10.444 -1.860 1.00 1.24 H new ATOM 0 HD2 ARG A 24 2.409 -12.870 -3.676 1.00 1.59 H new ATOM 0 HD3 ARG A 24 1.651 -12.783 -2.098 1.00 1.59 H new ATOM 0 HE ARG A 24 0.404 -12.273 -4.636 1.00 2.68 H new ATOM 0 HH11 ARG A 24 0.388 -11.154 -1.288 1.00 3.59 H new ATOM 0 HH12 ARG A 24 -1.278 -10.571 -1.363 1.00 3.59 H new ATOM 0 HH21 ARG A 24 -1.736 -11.505 -4.752 1.00 5.23 H new ATOM 0 HH22 ARG A 24 -2.486 -10.771 -3.331 1.00 5.23 H new ATOM 343 N TYR A 25 3.136 -7.167 -5.200 1.00 0.63 N ATOM 344 CA TYR A 25 4.216 -6.239 -5.542 1.00 0.78 C ATOM 345 C TYR A 25 3.639 -5.064 -6.321 1.00 0.84 C ATOM 346 O TYR A 25 2.914 -5.285 -7.285 1.00 1.06 O ATOM 347 CB TYR A 25 5.256 -6.952 -6.417 1.00 1.01 C ATOM 348 CG TYR A 25 6.115 -7.972 -5.697 1.00 1.31 C ATOM 349 CD1 TYR A 25 7.265 -7.554 -5.001 1.00 1.74 C ATOM 350 CD2 TYR A 25 5.803 -9.342 -5.768 1.00 1.56 C ATOM 351 CE1 TYR A 25 8.069 -8.499 -4.339 1.00 2.14 C ATOM 352 CE2 TYR A 25 6.603 -10.283 -5.096 1.00 1.94 C ATOM 353 CZ TYR A 25 7.756 -9.866 -4.410 1.00 2.16 C ATOM 354 OH TYR A 25 8.429 -10.738 -3.613 1.00 2.60 O ATOM 0 H TYR A 25 2.666 -7.552 -6.019 1.00 0.63 H new ATOM 0 HA TYR A 25 4.690 -5.886 -4.626 1.00 0.78 H new ATOM 0 HB2 TYR A 25 4.738 -7.451 -7.236 1.00 1.01 H new ATOM 0 HB3 TYR A 25 5.908 -6.201 -6.863 1.00 1.01 H new ATOM 0 HD1 TYR A 25 7.530 -6.507 -4.975 1.00 1.74 H new ATOM 0 HD2 TYR A 25 4.948 -9.671 -6.339 1.00 1.56 H new ATOM 0 HE1 TYR A 25 8.930 -8.172 -3.774 1.00 2.14 H new ATOM 0 HE2 TYR A 25 6.331 -11.328 -5.107 1.00 1.94 H new ATOM 0 HH TYR A 25 8.102 -11.648 -3.774 1.00 2.60 H new ATOM 364 N LEU A 26 3.927 -3.826 -5.919 1.00 0.96 N ATOM 365 CA LEU A 26 3.386 -2.659 -6.584 1.00 0.97 C ATOM 366 C LEU A 26 4.258 -2.326 -7.789 1.00 0.92 C ATOM 367 O LEU A 26 5.459 -2.116 -7.641 1.00 1.10 O ATOM 368 CB LEU A 26 3.367 -1.462 -5.631 1.00 1.07 C ATOM 369 CG LEU A 26 2.270 -1.564 -4.567 1.00 1.29 C ATOM 370 CD1 LEU A 26 2.480 -0.424 -3.573 1.00 1.61 C ATOM 371 CD2 LEU A 26 0.857 -1.471 -5.155 1.00 1.33 C ATOM 0 H LEU A 26 4.537 -3.613 -5.130 1.00 0.96 H new ATOM 0 HA LEU A 26 2.366 -2.872 -6.903 1.00 0.97 H new ATOM 0 HB2 LEU A 26 4.336 -1.380 -5.139 1.00 1.07 H new ATOM 0 HB3 LEU A 26 3.224 -0.548 -6.207 1.00 1.07 H new ATOM 0 HG LEU A 26 2.346 -2.541 -4.089 1.00 1.29 H new ATOM 0 HD11 LEU A 26 1.712 -0.469 -2.800 1.00 1.61 H new ATOM 0 HD12 LEU A 26 3.464 -0.519 -3.113 1.00 1.61 H new ATOM 0 HD13 LEU A 26 2.414 0.531 -4.095 1.00 1.61 H new ATOM 0 HD21 LEU A 26 0.123 -1.550 -4.353 1.00 1.33 H new ATOM 0 HD22 LEU A 26 0.737 -0.515 -5.664 1.00 1.33 H new ATOM 0 HD23 LEU A 26 0.705 -2.283 -5.867 1.00 1.33 H new ATOM 383 N THR A 27 3.644 -2.246 -8.970 1.00 0.89 N ATOM 384 CA THR A 27 4.309 -1.703 -10.146 1.00 0.99 C ATOM 385 C THR A 27 4.225 -0.175 -10.117 1.00 0.91 C ATOM 386 O THR A 27 3.486 0.402 -9.317 1.00 1.73 O ATOM 387 CB THR A 27 3.769 -2.328 -11.442 1.00 1.26 C ATOM 388 OG1 THR A 27 4.517 -1.834 -12.538 1.00 2.19 O ATOM 389 CG2 THR A 27 2.282 -2.050 -11.684 1.00 1.28 C ATOM 0 H THR A 27 2.685 -2.552 -9.134 1.00 0.89 H new ATOM 0 HA THR A 27 5.365 -1.971 -10.126 1.00 0.99 H new ATOM 0 HB THR A 27 3.874 -3.408 -11.340 1.00 1.26 H new ATOM 0 HG1 THR A 27 4.180 -2.229 -13.369 1.00 2.19 H new ATOM 0 HG21 THR A 27 1.971 -2.521 -12.616 1.00 1.28 H new ATOM 0 HG22 THR A 27 1.697 -2.456 -10.859 1.00 1.28 H new ATOM 0 HG23 THR A 27 2.119 -0.974 -11.749 1.00 1.28 H new ATOM 397 N ARG A 28 4.999 0.469 -10.994 1.00 0.87 N ATOM 398 CA ARG A 28 5.246 1.902 -11.001 1.00 0.98 C ATOM 399 C ARG A 28 3.929 2.676 -11.034 1.00 0.80 C ATOM 400 O ARG A 28 3.682 3.529 -10.184 1.00 0.84 O ATOM 401 CB ARG A 28 6.122 2.275 -12.207 1.00 1.37 C ATOM 402 CG ARG A 28 7.615 1.946 -12.045 1.00 2.46 C ATOM 403 CD ARG A 28 7.932 0.442 -12.061 1.00 4.37 C ATOM 404 NE ARG A 28 9.382 0.193 -12.160 1.00 5.52 N ATOM 405 CZ ARG A 28 10.109 0.235 -13.291 1.00 6.44 C ATOM 406 NH1 ARG A 28 9.527 0.566 -14.448 1.00 6.60 N ATOM 407 NH2 ARG A 28 11.417 -0.049 -13.258 1.00 7.71 N ATOM 0 H ARG A 28 5.487 -0.018 -11.746 1.00 0.87 H new ATOM 0 HA ARG A 28 5.773 2.172 -10.086 1.00 0.98 H new ATOM 0 HB2 ARG A 28 5.743 1.756 -13.088 1.00 1.37 H new ATOM 0 HB3 ARG A 28 6.018 3.343 -12.397 1.00 1.37 H new ATOM 0 HG2 ARG A 28 8.172 2.432 -12.846 1.00 2.46 H new ATOM 0 HG3 ARG A 28 7.970 2.371 -11.106 1.00 2.46 H new ATOM 0 HD2 ARG A 28 7.544 -0.022 -11.154 1.00 4.37 H new ATOM 0 HD3 ARG A 28 7.423 -0.029 -12.902 1.00 4.37 H new ATOM 0 HE ARG A 28 9.876 -0.030 -11.296 1.00 5.52 H new ATOM 0 HH11 ARG A 28 8.532 0.787 -14.473 1.00 6.60 H new ATOM 0 HH12 ARG A 28 10.078 0.598 -15.306 1.00 6.60 H new ATOM 0 HH21 ARG A 28 11.863 -0.297 -12.375 1.00 7.71 H new ATOM 0 HH22 ARG A 28 11.968 -0.017 -14.116 1.00 7.71 H new ATOM 421 N ARG A 29 3.076 2.362 -12.013 1.00 0.72 N ATOM 422 CA ARG A 29 1.800 3.044 -12.160 1.00 0.68 C ATOM 423 C ARG A 29 0.931 2.768 -10.947 1.00 0.58 C ATOM 424 O ARG A 29 0.360 3.698 -10.372 1.00 0.59 O ATOM 425 CB ARG A 29 1.105 2.631 -13.473 1.00 0.88 C ATOM 426 CG ARG A 29 -0.426 2.787 -13.415 1.00 1.63 C ATOM 427 CD ARG A 29 -1.090 2.581 -14.782 1.00 2.36 C ATOM 428 NE ARG A 29 -1.115 3.821 -15.574 1.00 2.31 N ATOM 429 CZ ARG A 29 -2.014 4.812 -15.429 1.00 2.45 C ATOM 430 NH1 ARG A 29 -2.952 4.757 -14.479 1.00 2.72 N ATOM 431 NH2 ARG A 29 -1.969 5.871 -16.246 1.00 3.56 N ATOM 0 H ARG A 29 3.251 1.640 -12.712 1.00 0.72 H new ATOM 0 HA ARG A 29 1.971 4.119 -12.217 1.00 0.68 H new ATOM 0 HB2 ARG A 29 1.496 3.236 -14.291 1.00 0.88 H new ATOM 0 HB3 ARG A 29 1.351 1.593 -13.698 1.00 0.88 H new ATOM 0 HG2 ARG A 29 -0.834 2.068 -12.704 1.00 1.63 H new ATOM 0 HG3 ARG A 29 -0.673 3.781 -13.041 1.00 1.63 H new ATOM 0 HD2 ARG A 29 -0.553 1.809 -15.333 1.00 2.36 H new ATOM 0 HD3 ARG A 29 -2.109 2.221 -14.640 1.00 2.36 H new ATOM 0 HE ARG A 29 -0.396 3.938 -16.288 1.00 2.31 H new ATOM 0 HH11 ARG A 29 -2.994 3.955 -13.850 1.00 2.72 H new ATOM 0 HH12 ARG A 29 -3.626 5.517 -14.383 1.00 2.72 H new ATOM 0 HH21 ARG A 29 -1.256 5.924 -16.974 1.00 3.56 H new ATOM 0 HH22 ARG A 29 -2.648 6.625 -16.141 1.00 3.56 H new ATOM 445 N ARG A 30 0.821 1.495 -10.558 1.00 0.58 N ATOM 446 CA ARG A 30 -0.060 1.140 -9.489 1.00 0.59 C ATOM 447 C ARG A 30 0.322 1.942 -8.252 1.00 0.48 C ATOM 448 O ARG A 30 -0.553 2.519 -7.633 1.00 0.49 O ATOM 449 CB ARG A 30 -0.066 -0.373 -9.294 1.00 0.72 C ATOM 450 CG ARG A 30 -1.195 -0.810 -8.363 1.00 1.05 C ATOM 451 CD ARG A 30 -2.578 -0.311 -8.814 1.00 1.24 C ATOM 452 NE ARG A 30 -3.675 -0.869 -8.014 1.00 1.29 N ATOM 453 CZ ARG A 30 -4.973 -0.732 -8.329 1.00 2.03 C ATOM 454 NH1 ARG A 30 -5.339 -0.017 -9.399 1.00 3.03 N ATOM 455 NH2 ARG A 30 -5.913 -1.310 -7.577 1.00 2.48 N ATOM 0 H ARG A 30 1.332 0.716 -10.973 1.00 0.58 H new ATOM 0 HA ARG A 30 -1.093 1.400 -9.720 1.00 0.59 H new ATOM 0 HB2 ARG A 30 -0.178 -0.865 -10.260 1.00 0.72 H new ATOM 0 HB3 ARG A 30 0.891 -0.692 -8.882 1.00 0.72 H new ATOM 0 HG2 ARG A 30 -1.209 -1.898 -8.306 1.00 1.05 H new ATOM 0 HG3 ARG A 30 -0.992 -0.440 -7.358 1.00 1.05 H new ATOM 0 HD2 ARG A 30 -2.605 0.777 -8.750 1.00 1.24 H new ATOM 0 HD3 ARG A 30 -2.729 -0.572 -9.861 1.00 1.24 H new ATOM 0 HE ARG A 30 -3.438 -1.391 -7.170 1.00 1.29 H new ATOM 0 HH11 ARG A 30 -4.630 0.428 -9.982 1.00 3.03 H new ATOM 0 HH12 ARG A 30 -6.327 0.083 -9.632 1.00 3.03 H new ATOM 0 HH21 ARG A 30 -5.646 -1.858 -6.759 1.00 2.48 H new ATOM 0 HH22 ARG A 30 -6.898 -1.203 -7.820 1.00 2.48 H new ATOM 469 N ARG A 31 1.610 2.083 -7.927 1.00 0.54 N ATOM 470 CA ARG A 31 2.097 2.835 -6.813 1.00 0.67 C ATOM 471 C ARG A 31 1.507 4.251 -6.752 1.00 0.61 C ATOM 472 O ARG A 31 1.267 4.780 -5.666 1.00 0.72 O ATOM 473 CB ARG A 31 3.616 2.925 -7.042 1.00 0.97 C ATOM 474 CG ARG A 31 4.361 2.591 -5.779 1.00 1.27 C ATOM 475 CD ARG A 31 3.779 3.270 -4.557 1.00 1.56 C ATOM 476 NE ARG A 31 3.802 4.734 -4.676 1.00 2.89 N ATOM 477 CZ ARG A 31 4.917 5.462 -4.807 1.00 3.33 C ATOM 478 NH1 ARG A 31 5.999 5.144 -4.089 1.00 3.40 N ATOM 479 NH2 ARG A 31 4.941 6.485 -5.666 1.00 4.39 N ATOM 0 H ARG A 31 2.358 1.650 -8.469 1.00 0.54 H new ATOM 0 HA ARG A 31 1.820 2.355 -5.875 1.00 0.67 H new ATOM 0 HB2 ARG A 31 3.911 2.240 -7.837 1.00 0.97 H new ATOM 0 HB3 ARG A 31 3.881 3.929 -7.372 1.00 0.97 H new ATOM 0 HG2 ARG A 31 4.348 1.511 -5.630 1.00 1.27 H new ATOM 0 HG3 ARG A 31 5.405 2.885 -5.890 1.00 1.27 H new ATOM 0 HD2 ARG A 31 2.752 2.935 -4.411 1.00 1.56 H new ATOM 0 HD3 ARG A 31 4.342 2.969 -3.673 1.00 1.56 H new ATOM 0 HE ARG A 31 2.910 5.228 -4.658 1.00 2.89 H new ATOM 0 HH11 ARG A 31 5.970 4.352 -3.447 1.00 3.40 H new ATOM 0 HH12 ARG A 31 6.853 5.694 -4.183 1.00 3.40 H new ATOM 0 HH21 ARG A 31 4.112 6.707 -6.218 1.00 4.39 H new ATOM 0 HH22 ARG A 31 5.788 7.044 -5.770 1.00 4.39 H new ATOM 493 N ILE A 32 1.335 4.899 -7.902 1.00 0.63 N ATOM 494 CA ILE A 32 0.684 6.200 -7.952 1.00 0.72 C ATOM 495 C ILE A 32 -0.807 6.034 -7.675 1.00 0.66 C ATOM 496 O ILE A 32 -1.366 6.739 -6.843 1.00 0.72 O ATOM 497 CB ILE A 32 0.979 6.898 -9.291 1.00 0.86 C ATOM 498 CG1 ILE A 32 2.416 7.451 -9.319 1.00 0.99 C ATOM 499 CG2 ILE A 32 -0.041 8.004 -9.582 1.00 0.96 C ATOM 500 CD1 ILE A 32 2.670 8.605 -8.338 1.00 1.03 C ATOM 0 H ILE A 32 1.638 4.543 -8.809 1.00 0.63 H new ATOM 0 HA ILE A 32 1.085 6.851 -7.176 1.00 0.72 H new ATOM 0 HB ILE A 32 0.889 6.151 -10.080 1.00 0.86 H new ATOM 0 HG12 ILE A 32 3.109 6.640 -9.095 1.00 0.99 H new ATOM 0 HG13 ILE A 32 2.641 7.793 -10.329 1.00 0.99 H new ATOM 0 HG21 ILE A 32 0.197 8.477 -10.535 1.00 0.96 H new ATOM 0 HG22 ILE A 32 -1.041 7.573 -9.630 1.00 0.96 H new ATOM 0 HG23 ILE A 32 -0.005 8.750 -8.788 1.00 0.96 H new ATOM 0 HD11 ILE A 32 3.706 8.934 -8.423 1.00 1.03 H new ATOM 0 HD12 ILE A 32 2.005 9.436 -8.574 1.00 1.03 H new ATOM 0 HD13 ILE A 32 2.480 8.266 -7.320 1.00 1.03 H new ATOM 512 N GLU A 33 -1.459 5.100 -8.357 1.00 0.61 N ATOM 513 CA GLU A 33 -2.875 4.843 -8.217 1.00 0.68 C ATOM 514 C GLU A 33 -3.232 4.551 -6.746 1.00 0.57 C ATOM 515 O GLU A 33 -4.192 5.110 -6.221 1.00 0.64 O ATOM 516 CB GLU A 33 -3.143 3.616 -9.095 1.00 0.73 C ATOM 517 CG GLU A 33 -3.575 4.007 -10.502 1.00 0.97 C ATOM 518 CD GLU A 33 -3.678 2.782 -11.402 1.00 2.55 C ATOM 519 OE1 GLU A 33 -3.934 1.682 -10.860 1.00 3.62 O ATOM 520 OE2 GLU A 33 -3.453 2.962 -12.619 1.00 3.41 O ATOM 0 H GLU A 33 -1.002 4.491 -9.036 1.00 0.61 H new ATOM 0 HA GLU A 33 -3.479 5.699 -8.517 1.00 0.68 H new ATOM 0 HB2 GLU A 33 -2.242 3.005 -9.149 1.00 0.73 H new ATOM 0 HB3 GLU A 33 -3.918 3.003 -8.635 1.00 0.73 H new ATOM 0 HG2 GLU A 33 -4.538 4.515 -10.462 1.00 0.97 H new ATOM 0 HG3 GLU A 33 -2.859 4.713 -10.923 1.00 0.97 H new ATOM 527 N ILE A 34 -2.472 3.687 -6.063 1.00 0.48 N ATOM 528 CA ILE A 34 -2.717 3.356 -4.669 1.00 0.51 C ATOM 529 C ILE A 34 -2.448 4.610 -3.823 1.00 0.45 C ATOM 530 O ILE A 34 -3.194 4.890 -2.883 1.00 0.55 O ATOM 531 CB ILE A 34 -1.950 2.079 -4.228 1.00 0.63 C ATOM 532 CG1 ILE A 34 -1.727 2.044 -2.722 1.00 0.74 C ATOM 533 CG2 ILE A 34 -0.566 1.895 -4.836 1.00 0.66 C ATOM 534 CD1 ILE A 34 -1.327 0.669 -2.175 1.00 1.31 C ATOM 0 H ILE A 34 -1.672 3.202 -6.468 1.00 0.48 H new ATOM 0 HA ILE A 34 -3.760 3.080 -4.514 1.00 0.51 H new ATOM 0 HB ILE A 34 -2.607 1.286 -4.586 1.00 0.63 H new ATOM 0 HG12 ILE A 34 -0.950 2.764 -2.465 1.00 0.74 H new ATOM 0 HG13 ILE A 34 -2.640 2.369 -2.224 1.00 0.74 H new ATOM 0 HG21 ILE A 34 -0.123 0.973 -4.459 1.00 0.66 H new ATOM 0 HG22 ILE A 34 -0.650 1.840 -5.921 1.00 0.66 H new ATOM 0 HG23 ILE A 34 0.067 2.740 -4.563 1.00 0.66 H new ATOM 0 HD11 ILE A 34 -1.188 0.733 -1.096 1.00 1.31 H new ATOM 0 HD12 ILE A 34 -2.112 -0.054 -2.397 1.00 1.31 H new ATOM 0 HD13 ILE A 34 -0.396 0.348 -2.642 1.00 1.31 H new ATOM 546 N ALA A 35 -1.430 5.411 -4.171 1.00 0.47 N ATOM 547 CA ALA A 35 -1.243 6.698 -3.514 1.00 0.59 C ATOM 548 C ALA A 35 -2.488 7.562 -3.647 1.00 0.67 C ATOM 549 O ALA A 35 -2.954 8.077 -2.642 1.00 0.80 O ATOM 550 CB ALA A 35 0.001 7.441 -4.011 1.00 0.86 C ATOM 0 H ALA A 35 -0.740 5.191 -4.889 1.00 0.47 H new ATOM 0 HA ALA A 35 -1.078 6.490 -2.457 1.00 0.59 H new ATOM 0 HB1 ALA A 35 0.090 8.393 -3.487 1.00 0.86 H new ATOM 0 HB2 ALA A 35 0.887 6.836 -3.818 1.00 0.86 H new ATOM 0 HB3 ALA A 35 -0.088 7.623 -5.082 1.00 0.86 H new ATOM 556 N HIS A 36 -3.053 7.704 -4.846 1.00 0.72 N ATOM 557 CA HIS A 36 -4.310 8.424 -5.029 1.00 0.87 C ATOM 558 C HIS A 36 -5.407 7.838 -4.142 1.00 0.83 C ATOM 559 O HIS A 36 -6.081 8.576 -3.427 1.00 0.94 O ATOM 560 CB HIS A 36 -4.734 8.427 -6.504 1.00 1.00 C ATOM 561 CG HIS A 36 -3.756 9.107 -7.426 1.00 1.09 C ATOM 562 ND1 HIS A 36 -3.845 9.163 -8.798 1.00 1.28 N ATOM 563 CD2 HIS A 36 -2.677 9.859 -7.049 1.00 1.11 C ATOM 564 CE1 HIS A 36 -2.838 9.939 -9.235 1.00 1.34 C ATOM 565 NE2 HIS A 36 -2.100 10.388 -8.207 1.00 1.26 N ATOM 0 H HIS A 36 -2.657 7.328 -5.707 1.00 0.72 H new ATOM 0 HA HIS A 36 -4.152 9.459 -4.727 1.00 0.87 H new ATOM 0 HB2 HIS A 36 -4.871 7.397 -6.833 1.00 1.00 H new ATOM 0 HB3 HIS A 36 -5.702 8.921 -6.591 1.00 1.00 H new ATOM 0 HD2 HIS A 36 -2.333 10.016 -6.037 1.00 1.11 H new ATOM 0 HE1 HIS A 36 -2.648 10.170 -10.273 1.00 1.34 H new ATOM 0 HE2 HIS A 36 -1.281 10.994 -8.260 1.00 1.26 H new ATOM 573 N ALA A 37 -5.578 6.514 -4.179 1.00 0.76 N ATOM 574 CA ALA A 37 -6.597 5.828 -3.398 1.00 0.87 C ATOM 575 C ALA A 37 -6.487 6.158 -1.907 1.00 0.73 C ATOM 576 O ALA A 37 -7.499 6.397 -1.254 1.00 0.79 O ATOM 577 CB ALA A 37 -6.519 4.317 -3.633 1.00 0.95 C ATOM 0 H ALA A 37 -5.010 5.891 -4.754 1.00 0.76 H new ATOM 0 HA ALA A 37 -7.571 6.183 -3.734 1.00 0.87 H new ATOM 0 HB1 ALA A 37 -7.287 3.817 -3.043 1.00 0.95 H new ATOM 0 HB2 ALA A 37 -6.678 4.104 -4.690 1.00 0.95 H new ATOM 0 HB3 ALA A 37 -5.536 3.952 -3.334 1.00 0.95 H new ATOM 583 N LEU A 38 -5.270 6.164 -1.353 1.00 0.58 N ATOM 584 CA LEU A 38 -5.100 6.372 0.081 1.00 0.53 C ATOM 585 C LEU A 38 -5.032 7.846 0.438 1.00 0.51 C ATOM 586 O LEU A 38 -5.483 8.275 1.498 1.00 0.59 O ATOM 587 CB LEU A 38 -3.812 5.723 0.571 1.00 0.48 C ATOM 588 CG LEU A 38 -3.999 4.293 1.078 1.00 1.07 C ATOM 589 CD1 LEU A 38 -4.014 3.309 -0.080 1.00 1.61 C ATOM 590 CD2 LEU A 38 -2.868 3.915 2.033 1.00 2.82 C ATOM 0 H LEU A 38 -4.402 6.029 -1.871 1.00 0.58 H new ATOM 0 HA LEU A 38 -5.969 5.920 0.559 1.00 0.53 H new ATOM 0 HB2 LEU A 38 -3.086 5.719 -0.242 1.00 0.48 H new ATOM 0 HB3 LEU A 38 -3.391 6.331 1.372 1.00 0.48 H new ATOM 0 HG LEU A 38 -4.953 4.248 1.602 1.00 1.07 H new ATOM 0 HD11 LEU A 38 -4.148 2.298 0.304 1.00 1.61 H new ATOM 0 HD12 LEU A 38 -4.835 3.553 -0.754 1.00 1.61 H new ATOM 0 HD13 LEU A 38 -3.070 3.369 -0.621 1.00 1.61 H new ATOM 0 HD21 LEU A 38 -3.015 2.894 2.385 1.00 2.82 H new ATOM 0 HD22 LEU A 38 -1.913 3.985 1.512 1.00 2.82 H new ATOM 0 HD23 LEU A 38 -2.868 4.596 2.884 1.00 2.82 H new ATOM 602 N SER A 39 -4.347 8.584 -0.421 1.00 0.51 N ATOM 603 CA SER A 39 -3.734 9.871 -0.184 1.00 0.54 C ATOM 604 C SER A 39 -2.696 9.775 0.939 1.00 0.52 C ATOM 605 O SER A 39 -2.637 10.591 1.856 1.00 0.58 O ATOM 606 CB SER A 39 -4.743 11.022 -0.165 1.00 0.67 C ATOM 607 OG SER A 39 -5.626 10.964 0.938 1.00 1.67 O ATOM 0 H SER A 39 -4.196 8.268 -1.379 1.00 0.51 H new ATOM 0 HA SER A 39 -3.134 10.169 -1.044 1.00 0.54 H new ATOM 0 HB2 SER A 39 -4.205 11.970 -0.143 1.00 0.67 H new ATOM 0 HB3 SER A 39 -5.322 11.006 -1.088 1.00 0.67 H new ATOM 0 HG SER A 39 -5.577 10.076 1.350 1.00 1.67 H new ATOM 613 N LEU A 40 -1.855 8.740 0.824 1.00 0.73 N ATOM 614 CA LEU A 40 -0.601 8.593 1.549 1.00 0.78 C ATOM 615 C LEU A 40 0.505 9.482 0.950 1.00 0.83 C ATOM 616 O LEU A 40 0.218 10.492 0.314 1.00 1.56 O ATOM 617 CB LEU A 40 -0.214 7.098 1.590 1.00 0.76 C ATOM 618 CG LEU A 40 -0.180 6.498 3.003 1.00 1.21 C ATOM 619 CD1 LEU A 40 0.424 5.093 2.885 1.00 1.71 C ATOM 620 CD2 LEU A 40 0.663 7.310 3.999 1.00 1.28 C ATOM 0 H LEU A 40 -2.042 7.956 0.199 1.00 0.73 H new ATOM 0 HA LEU A 40 -0.729 8.938 2.575 1.00 0.78 H new ATOM 0 HB2 LEU A 40 -0.923 6.533 0.984 1.00 0.76 H new ATOM 0 HB3 LEU A 40 0.767 6.975 1.131 1.00 0.76 H new ATOM 0 HG LEU A 40 -1.199 6.495 3.390 1.00 1.21 H new ATOM 0 HD11 LEU A 40 0.466 4.631 3.871 1.00 1.71 H new ATOM 0 HD12 LEU A 40 -0.195 4.485 2.225 1.00 1.71 H new ATOM 0 HD13 LEU A 40 1.431 5.163 2.474 1.00 1.71 H new ATOM 0 HD21 LEU A 40 0.640 6.825 4.975 1.00 1.28 H new ATOM 0 HD22 LEU A 40 1.692 7.364 3.645 1.00 1.28 H new ATOM 0 HD23 LEU A 40 0.255 8.317 4.084 1.00 1.28 H new ATOM 632 N THR A 41 1.769 9.106 1.176 1.00 0.73 N ATOM 633 CA THR A 41 2.961 9.781 0.686 1.00 0.79 C ATOM 634 C THR A 41 3.999 8.712 0.300 1.00 1.04 C ATOM 635 O THR A 41 4.953 8.457 1.033 1.00 1.97 O ATOM 636 CB THR A 41 3.431 10.823 1.721 1.00 1.06 C ATOM 637 OG1 THR A 41 4.643 11.425 1.312 1.00 1.63 O ATOM 638 CG2 THR A 41 3.596 10.284 3.150 1.00 1.35 C ATOM 0 H THR A 41 1.992 8.281 1.734 1.00 0.73 H new ATOM 0 HA THR A 41 2.770 10.358 -0.219 1.00 0.79 H new ATOM 0 HB THR A 41 2.625 11.556 1.758 1.00 1.06 H new ATOM 0 HG1 THR A 41 4.923 12.084 1.981 1.00 1.63 H new ATOM 0 HG21 THR A 41 3.929 11.088 3.806 1.00 1.35 H new ATOM 0 HG22 THR A 41 2.641 9.898 3.506 1.00 1.35 H new ATOM 0 HG23 THR A 41 4.335 9.483 3.154 1.00 1.35 H new ATOM 646 N GLU A 42 3.767 8.060 -0.846 1.00 0.54 N ATOM 647 CA GLU A 42 4.658 7.297 -1.721 1.00 0.74 C ATOM 648 C GLU A 42 5.713 6.416 -1.042 1.00 0.74 C ATOM 649 O GLU A 42 5.707 5.188 -1.178 1.00 0.82 O ATOM 650 CB GLU A 42 5.302 8.262 -2.733 1.00 1.11 C ATOM 651 CG GLU A 42 4.281 8.818 -3.741 1.00 2.33 C ATOM 652 CD GLU A 42 3.363 9.859 -3.125 1.00 4.59 C ATOM 653 OE1 GLU A 42 3.752 11.042 -3.142 1.00 5.64 O ATOM 654 OE2 GLU A 42 2.321 9.418 -2.592 1.00 5.89 O ATOM 0 H GLU A 42 2.822 8.057 -1.229 1.00 0.54 H new ATOM 0 HA GLU A 42 4.020 6.562 -2.212 1.00 0.74 H new ATOM 0 HB2 GLU A 42 5.768 9.089 -2.197 1.00 1.11 H new ATOM 0 HB3 GLU A 42 6.096 7.744 -3.271 1.00 1.11 H new ATOM 0 HG2 GLU A 42 4.812 9.260 -4.584 1.00 2.33 H new ATOM 0 HG3 GLU A 42 3.682 7.998 -4.136 1.00 2.33 H new ATOM 661 N ARG A 43 6.650 7.064 -0.358 1.00 0.79 N ATOM 662 CA ARG A 43 7.665 6.437 0.475 1.00 0.85 C ATOM 663 C ARG A 43 6.960 5.527 1.482 1.00 0.74 C ATOM 664 O ARG A 43 7.332 4.367 1.656 1.00 0.72 O ATOM 665 CB ARG A 43 8.497 7.537 1.151 1.00 0.96 C ATOM 666 CG ARG A 43 9.211 7.135 2.452 1.00 2.39 C ATOM 667 CD ARG A 43 9.950 8.355 3.022 1.00 2.85 C ATOM 668 NE ARG A 43 10.587 8.064 4.319 1.00 4.32 N ATOM 669 CZ ARG A 43 11.828 7.581 4.499 1.00 5.51 C ATOM 670 NH1 ARG A 43 12.566 7.222 3.443 1.00 5.76 N ATOM 671 NH2 ARG A 43 12.324 7.458 5.736 1.00 7.01 N ATOM 0 H ARG A 43 6.724 8.081 -0.371 1.00 0.79 H new ATOM 0 HA ARG A 43 8.351 5.823 -0.110 1.00 0.85 H new ATOM 0 HB2 ARG A 43 9.247 7.887 0.441 1.00 0.96 H new ATOM 0 HB3 ARG A 43 7.842 8.382 1.365 1.00 0.96 H new ATOM 0 HG2 ARG A 43 8.488 6.762 3.177 1.00 2.39 H new ATOM 0 HG3 ARG A 43 9.915 6.326 2.259 1.00 2.39 H new ATOM 0 HD2 ARG A 43 10.709 8.682 2.312 1.00 2.85 H new ATOM 0 HD3 ARG A 43 9.248 9.180 3.141 1.00 2.85 H new ATOM 0 HE ARG A 43 10.035 8.246 5.157 1.00 4.32 H new ATOM 0 HH11 ARG A 43 12.187 7.315 2.501 1.00 5.76 H new ATOM 0 HH12 ARG A 43 13.508 6.855 3.580 1.00 5.76 H new ATOM 0 HH21 ARG A 43 11.760 7.731 6.541 1.00 7.01 H new ATOM 0 HH22 ARG A 43 13.266 7.091 5.874 1.00 7.01 H new ATOM 685 N GLN A 44 5.921 6.056 2.133 1.00 0.71 N ATOM 686 CA GLN A 44 5.168 5.364 3.154 1.00 0.69 C ATOM 687 C GLN A 44 4.508 4.121 2.541 1.00 0.52 C ATOM 688 O GLN A 44 4.405 3.089 3.195 1.00 0.41 O ATOM 689 CB GLN A 44 4.100 6.330 3.679 1.00 0.75 C ATOM 690 CG GLN A 44 4.534 7.127 4.916 1.00 1.25 C ATOM 691 CD GLN A 44 4.627 6.300 6.194 1.00 1.45 C ATOM 692 OE1 GLN A 44 4.831 5.090 6.162 1.00 3.19 O ATOM 693 NE2 GLN A 44 4.470 6.949 7.342 1.00 1.78 N ATOM 0 H GLN A 44 5.581 7.000 1.952 1.00 0.71 H new ATOM 0 HA GLN A 44 5.816 5.044 3.970 1.00 0.69 H new ATOM 0 HB2 GLN A 44 3.834 7.028 2.885 1.00 0.75 H new ATOM 0 HB3 GLN A 44 3.200 5.764 3.921 1.00 0.75 H new ATOM 0 HG2 GLN A 44 5.505 7.581 4.719 1.00 1.25 H new ATOM 0 HG3 GLN A 44 3.828 7.942 5.075 1.00 1.25 H new ATOM 0 HE21 GLN A 44 4.302 7.955 7.340 1.00 1.78 H new ATOM 0 HE22 GLN A 44 4.518 6.441 8.225 1.00 1.78 H new ATOM 702 N ILE A 45 4.058 4.221 1.286 1.00 0.57 N ATOM 703 CA ILE A 45 3.391 3.131 0.584 1.00 0.51 C ATOM 704 C ILE A 45 4.392 1.999 0.376 1.00 0.45 C ATOM 705 O ILE A 45 4.104 0.854 0.728 1.00 0.41 O ATOM 706 CB ILE A 45 2.771 3.616 -0.743 1.00 0.65 C ATOM 707 CG1 ILE A 45 1.909 4.862 -0.491 1.00 1.07 C ATOM 708 CG2 ILE A 45 1.915 2.514 -1.390 1.00 0.65 C ATOM 709 CD1 ILE A 45 1.312 5.428 -1.772 1.00 2.07 C ATOM 0 H ILE A 45 4.150 5.070 0.728 1.00 0.57 H new ATOM 0 HA ILE A 45 2.561 2.758 1.184 1.00 0.51 H new ATOM 0 HB ILE A 45 3.582 3.865 -1.427 1.00 0.65 H new ATOM 0 HG12 ILE A 45 1.105 4.609 0.200 1.00 1.07 H new ATOM 0 HG13 ILE A 45 2.516 5.628 -0.008 1.00 1.07 H new ATOM 0 HG21 ILE A 45 1.491 2.884 -2.323 1.00 0.65 H new ATOM 0 HG22 ILE A 45 2.537 1.643 -1.594 1.00 0.65 H new ATOM 0 HG23 ILE A 45 1.110 2.233 -0.711 1.00 0.65 H new ATOM 0 HD11 ILE A 45 0.712 6.307 -1.536 1.00 2.07 H new ATOM 0 HD12 ILE A 45 2.114 5.708 -2.454 1.00 2.07 H new ATOM 0 HD13 ILE A 45 0.681 4.674 -2.244 1.00 2.07 H new ATOM 721 N LYS A 46 5.583 2.317 -0.157 1.00 0.52 N ATOM 722 CA LYS A 46 6.659 1.333 -0.245 1.00 0.53 C ATOM 723 C LYS A 46 6.896 0.719 1.131 1.00 0.45 C ATOM 724 O LYS A 46 6.932 -0.501 1.261 1.00 0.46 O ATOM 725 CB LYS A 46 7.963 1.944 -0.794 1.00 0.75 C ATOM 726 CG LYS A 46 9.117 0.919 -0.750 1.00 1.06 C ATOM 727 CD LYS A 46 10.396 1.478 -1.385 1.00 1.68 C ATOM 728 CE LYS A 46 11.554 0.460 -1.398 1.00 2.66 C ATOM 729 NZ LYS A 46 12.140 0.196 -0.062 1.00 3.76 N ATOM 0 H LYS A 46 5.818 3.238 -0.528 1.00 0.52 H new ATOM 0 HA LYS A 46 6.352 0.559 -0.948 1.00 0.53 H new ATOM 0 HB2 LYS A 46 7.808 2.279 -1.820 1.00 0.75 H new ATOM 0 HB3 LYS A 46 8.231 2.824 -0.209 1.00 0.75 H new ATOM 0 HG2 LYS A 46 9.316 0.640 0.285 1.00 1.06 H new ATOM 0 HG3 LYS A 46 8.818 0.011 -1.273 1.00 1.06 H new ATOM 0 HD2 LYS A 46 10.182 1.790 -2.407 1.00 1.68 H new ATOM 0 HD3 LYS A 46 10.708 2.368 -0.839 1.00 1.68 H new ATOM 0 HE2 LYS A 46 11.194 -0.479 -1.817 1.00 2.66 H new ATOM 0 HE3 LYS A 46 12.338 0.825 -2.061 1.00 2.66 H new ATOM 0 HZ1 LYS A 46 13.132 -0.096 -0.170 1.00 3.76 H new ATOM 0 HZ2 LYS A 46 12.094 1.061 0.514 1.00 3.76 H new ATOM 0 HZ3 LYS A 46 11.605 -0.562 0.408 1.00 3.76 H new ATOM 743 N ILE A 47 7.107 1.563 2.140 1.00 0.45 N ATOM 744 CA ILE A 47 7.477 1.116 3.473 1.00 0.45 C ATOM 745 C ILE A 47 6.423 0.148 4.013 1.00 0.39 C ATOM 746 O ILE A 47 6.769 -0.929 4.494 1.00 0.41 O ATOM 747 CB ILE A 47 7.732 2.339 4.370 1.00 0.52 C ATOM 748 CG1 ILE A 47 9.162 2.890 4.197 1.00 0.56 C ATOM 749 CG2 ILE A 47 7.461 2.080 5.858 1.00 0.69 C ATOM 750 CD1 ILE A 47 10.292 1.870 4.390 1.00 1.75 C ATOM 0 H ILE A 47 7.025 2.576 2.051 1.00 0.45 H new ATOM 0 HA ILE A 47 8.410 0.553 3.450 1.00 0.45 H new ATOM 0 HB ILE A 47 7.013 3.085 4.033 1.00 0.52 H new ATOM 0 HG12 ILE A 47 9.249 3.318 3.198 1.00 0.56 H new ATOM 0 HG13 ILE A 47 9.307 3.705 4.906 1.00 0.56 H new ATOM 0 HG21 ILE A 47 7.663 2.987 6.428 1.00 0.69 H new ATOM 0 HG22 ILE A 47 6.419 1.791 5.993 1.00 0.69 H new ATOM 0 HG23 ILE A 47 8.109 1.278 6.212 1.00 0.69 H new ATOM 0 HD11 ILE A 47 11.254 2.361 4.246 1.00 1.75 H new ATOM 0 HD12 ILE A 47 10.242 1.458 5.398 1.00 1.75 H new ATOM 0 HD13 ILE A 47 10.184 1.065 3.663 1.00 1.75 H new ATOM 762 N TRP A 48 5.138 0.484 3.899 1.00 0.36 N ATOM 763 CA TRP A 48 4.087 -0.435 4.291 1.00 0.38 C ATOM 764 C TRP A 48 4.192 -1.716 3.463 1.00 0.42 C ATOM 765 O TRP A 48 4.307 -2.780 4.048 1.00 0.57 O ATOM 766 CB TRP A 48 2.706 0.217 4.172 1.00 0.35 C ATOM 767 CG TRP A 48 1.609 -0.544 4.858 1.00 0.35 C ATOM 768 CD1 TRP A 48 1.081 -0.231 6.060 1.00 0.36 C ATOM 769 CD2 TRP A 48 0.877 -1.728 4.410 1.00 0.31 C ATOM 770 NE1 TRP A 48 0.104 -1.140 6.395 1.00 0.35 N ATOM 771 CE2 TRP A 48 -0.069 -2.092 5.417 1.00 0.31 C ATOM 772 CE3 TRP A 48 0.907 -2.530 3.251 1.00 0.30 C ATOM 773 CZ2 TRP A 48 -0.927 -3.196 5.284 1.00 0.32 C ATOM 774 CZ3 TRP A 48 0.033 -3.618 3.106 1.00 0.29 C ATOM 775 CH2 TRP A 48 -0.925 -3.904 4.082 1.00 0.28 C ATOM 0 H TRP A 48 4.809 1.380 3.540 1.00 0.36 H new ATOM 0 HA TRP A 48 4.215 -0.697 5.341 1.00 0.38 H new ATOM 0 HB2 TRP A 48 2.753 1.222 4.591 1.00 0.35 H new ATOM 0 HB3 TRP A 48 2.455 0.323 3.116 1.00 0.35 H new ATOM 0 HD1 TRP A 48 1.381 0.609 6.669 1.00 0.36 H new ATOM 0 HE1 TRP A 48 -0.428 -1.111 7.265 1.00 0.35 H new ATOM 0 HE3 TRP A 48 1.612 -2.304 2.465 1.00 0.30 H new ATOM 0 HZ2 TRP A 48 -1.575 -3.491 6.096 1.00 0.32 H new ATOM 0 HZ3 TRP A 48 0.102 -4.243 2.228 1.00 0.29 H new ATOM 0 HH2 TRP A 48 -1.663 -4.672 3.906 1.00 0.28 H new ATOM 786 N PHE A 49 4.176 -1.650 2.127 1.00 0.45 N ATOM 787 CA PHE A 49 4.184 -2.848 1.277 1.00 0.65 C ATOM 788 C PHE A 49 5.386 -3.761 1.541 1.00 0.88 C ATOM 789 O PHE A 49 5.289 -4.985 1.408 1.00 1.18 O ATOM 790 CB PHE A 49 4.096 -2.468 -0.211 1.00 0.78 C ATOM 791 CG PHE A 49 2.788 -2.881 -0.854 1.00 0.72 C ATOM 792 CD1 PHE A 49 1.597 -2.218 -0.505 1.00 0.80 C ATOM 793 CD2 PHE A 49 2.746 -3.973 -1.742 1.00 1.01 C ATOM 794 CE1 PHE A 49 0.371 -2.637 -1.051 1.00 0.86 C ATOM 795 CE2 PHE A 49 1.519 -4.387 -2.288 1.00 1.04 C ATOM 796 CZ PHE A 49 0.339 -3.706 -1.960 1.00 0.83 C ATOM 0 H PHE A 49 4.157 -0.773 1.607 1.00 0.45 H new ATOM 0 HA PHE A 49 3.296 -3.422 1.543 1.00 0.65 H new ATOM 0 HB2 PHE A 49 4.219 -1.390 -0.312 1.00 0.78 H new ATOM 0 HB3 PHE A 49 4.921 -2.935 -0.748 1.00 0.78 H new ATOM 0 HD1 PHE A 49 1.625 -1.386 0.183 1.00 0.80 H new ATOM 0 HD2 PHE A 49 3.656 -4.492 -2.003 1.00 1.01 H new ATOM 0 HE1 PHE A 49 -0.545 -2.137 -0.771 1.00 0.86 H new ATOM 0 HE2 PHE A 49 1.485 -5.231 -2.961 1.00 1.04 H new ATOM 0 HZ PHE A 49 -0.597 -4.004 -2.408 1.00 0.83 H new ATOM 806 N GLN A 50 6.523 -3.159 1.883 1.00 0.84 N ATOM 807 CA GLN A 50 7.729 -3.838 2.304 1.00 1.02 C ATOM 808 C GLN A 50 7.452 -4.516 3.647 1.00 1.02 C ATOM 809 O GLN A 50 7.346 -5.740 3.735 1.00 1.25 O ATOM 810 CB GLN A 50 8.814 -2.756 2.393 1.00 1.07 C ATOM 811 CG GLN A 50 10.219 -3.221 2.760 1.00 1.07 C ATOM 812 CD GLN A 50 11.092 -1.979 2.906 1.00 2.41 C ATOM 813 OE1 GLN A 50 11.646 -1.476 1.927 1.00 3.65 O ATOM 814 NE2 GLN A 50 11.158 -1.424 4.112 1.00 3.12 N ATOM 0 H GLN A 50 6.625 -2.144 1.871 1.00 0.84 H new ATOM 0 HA GLN A 50 8.057 -4.617 1.616 1.00 1.02 H new ATOM 0 HB2 GLN A 50 8.865 -2.246 1.431 1.00 1.07 H new ATOM 0 HB3 GLN A 50 8.497 -2.017 3.129 1.00 1.07 H new ATOM 0 HG2 GLN A 50 10.204 -3.790 3.690 1.00 1.07 H new ATOM 0 HG3 GLN A 50 10.618 -3.881 1.989 1.00 1.07 H new ATOM 0 HE21 GLN A 50 10.688 -1.865 4.903 1.00 3.12 H new ATOM 0 HE22 GLN A 50 11.678 -0.557 4.247 1.00 3.12 H new ATOM 823 N ASN A 51 7.307 -3.696 4.688 1.00 0.91 N ATOM 824 CA ASN A 51 7.173 -4.125 6.071 1.00 1.01 C ATOM 825 C ASN A 51 6.029 -5.104 6.308 1.00 0.78 C ATOM 826 O ASN A 51 6.140 -6.003 7.145 1.00 0.78 O ATOM 827 CB ASN A 51 7.160 -2.943 7.055 1.00 1.26 C ATOM 828 CG ASN A 51 8.251 -1.889 6.843 1.00 1.62 C ATOM 829 OD1 ASN A 51 9.126 -2.010 5.986 1.00 3.30 O ATOM 830 ND2 ASN A 51 8.251 -0.862 7.688 1.00 0.94 N ATOM 0 H ASN A 51 7.279 -2.682 4.583 1.00 0.91 H new ATOM 0 HA ASN A 51 8.077 -4.696 6.282 1.00 1.01 H new ATOM 0 HB2 ASN A 51 6.189 -2.452 6.991 1.00 1.26 H new ATOM 0 HB3 ASN A 51 7.252 -3.336 8.067 1.00 1.26 H new ATOM 0 HD21 ASN A 51 8.985 -0.156 7.633 1.00 0.94 H new ATOM 0 HD22 ASN A 51 7.517 -0.780 8.391 1.00 0.94 H new ATOM 837 N ARG A 52 4.934 -4.942 5.560 1.00 0.67 N ATOM 838 CA ARG A 52 3.820 -5.871 5.531 1.00 0.58 C ATOM 839 C ARG A 52 4.357 -7.285 5.485 1.00 0.65 C ATOM 840 O ARG A 52 3.977 -8.074 6.328 1.00 1.44 O ATOM 841 CB ARG A 52 2.882 -5.632 4.342 1.00 0.77 C ATOM 842 CG ARG A 52 1.414 -5.960 4.635 1.00 0.64 C ATOM 843 CD ARG A 52 1.118 -7.164 5.521 1.00 0.99 C ATOM 844 NE ARG A 52 -0.159 -7.790 5.169 1.00 1.21 N ATOM 845 CZ ARG A 52 -1.273 -7.873 5.920 1.00 1.44 C ATOM 846 NH1 ARG A 52 -1.348 -7.351 7.142 1.00 1.72 N ATOM 847 NH2 ARG A 52 -2.370 -8.464 5.453 1.00 2.38 N ATOM 0 H ARG A 52 4.802 -4.139 4.945 1.00 0.67 H new ATOM 0 HA ARG A 52 3.232 -5.712 6.435 1.00 0.58 H new ATOM 0 HB2 ARG A 52 2.957 -4.588 4.036 1.00 0.77 H new ATOM 0 HB3 ARG A 52 3.218 -6.236 3.499 1.00 0.77 H new ATOM 0 HG2 ARG A 52 0.961 -5.084 5.099 1.00 0.64 H new ATOM 0 HG3 ARG A 52 0.908 -6.113 3.682 1.00 0.64 H new ATOM 0 HD2 ARG A 52 1.921 -7.894 5.424 1.00 0.99 H new ATOM 0 HD3 ARG A 52 1.096 -6.852 6.565 1.00 0.99 H new ATOM 0 HE ARG A 52 -0.210 -8.214 4.243 1.00 1.21 H new ATOM 0 HH11 ARG A 52 -0.543 -6.867 7.540 1.00 1.72 H new ATOM 0 HH12 ARG A 52 -2.210 -7.435 7.680 1.00 1.72 H new ATOM 0 HH21 ARG A 52 -2.374 -8.862 4.514 1.00 2.38 H new ATOM 0 HH22 ARG A 52 -3.206 -8.519 6.034 1.00 2.38 H new ATOM 861 N ARG A 53 5.234 -7.619 4.540 1.00 0.64 N ATOM 862 CA ARG A 53 5.606 -9.013 4.335 1.00 0.73 C ATOM 863 C ARG A 53 6.251 -9.612 5.595 1.00 0.81 C ATOM 864 O ARG A 53 6.180 -10.817 5.826 1.00 0.94 O ATOM 865 CB ARG A 53 6.598 -9.112 3.176 1.00 1.07 C ATOM 866 CG ARG A 53 6.026 -8.603 1.848 1.00 0.82 C ATOM 867 CD ARG A 53 7.146 -7.999 0.990 1.00 1.49 C ATOM 868 NE ARG A 53 6.893 -8.188 -0.441 1.00 1.75 N ATOM 869 CZ ARG A 53 5.867 -7.683 -1.142 1.00 2.19 C ATOM 870 NH1 ARG A 53 5.062 -6.735 -0.655 1.00 2.31 N ATOM 871 NH2 ARG A 53 5.628 -8.148 -2.364 1.00 3.47 N ATOM 0 H ARG A 53 5.692 -6.955 3.915 1.00 0.64 H new ATOM 0 HA ARG A 53 4.699 -9.573 4.109 1.00 0.73 H new ATOM 0 HB2 ARG A 53 7.493 -8.540 3.422 1.00 1.07 H new ATOM 0 HB3 ARG A 53 6.906 -10.151 3.057 1.00 1.07 H new ATOM 0 HG2 ARG A 53 5.547 -9.422 1.311 1.00 0.82 H new ATOM 0 HG3 ARG A 53 5.257 -7.854 2.037 1.00 0.82 H new ATOM 0 HD2 ARG A 53 7.237 -6.935 1.206 1.00 1.49 H new ATOM 0 HD3 ARG A 53 8.097 -8.460 1.256 1.00 1.49 H new ATOM 0 HE ARG A 53 7.563 -8.760 -0.955 1.00 1.75 H new ATOM 0 HH11 ARG A 53 5.217 -6.368 0.284 1.00 2.31 H new ATOM 0 HH12 ARG A 53 4.293 -6.378 -1.222 1.00 2.31 H new ATOM 0 HH21 ARG A 53 6.221 -8.879 -2.757 1.00 3.47 H new ATOM 0 HH22 ARG A 53 4.851 -7.774 -2.909 1.00 3.47 H new ATOM 885 N MET A 54 6.896 -8.770 6.404 1.00 0.82 N ATOM 886 CA MET A 54 7.541 -9.179 7.636 1.00 0.92 C ATOM 887 C MET A 54 6.479 -9.453 8.685 1.00 0.94 C ATOM 888 O MET A 54 6.437 -10.547 9.247 1.00 1.28 O ATOM 889 CB MET A 54 8.528 -8.072 8.044 1.00 0.82 C ATOM 890 CG MET A 54 9.762 -8.572 8.799 1.00 1.11 C ATOM 891 SD MET A 54 9.507 -9.019 10.531 1.00 3.32 S ATOM 892 CE MET A 54 11.218 -9.342 11.017 1.00 4.52 C ATOM 0 H MET A 54 6.982 -7.772 6.212 1.00 0.82 H new ATOM 0 HA MET A 54 8.107 -10.103 7.516 1.00 0.92 H new ATOM 0 HB2 MET A 54 8.854 -7.545 7.148 1.00 0.82 H new ATOM 0 HB3 MET A 54 8.005 -7.347 8.667 1.00 0.82 H new ATOM 0 HG2 MET A 54 10.156 -9.443 8.274 1.00 1.11 H new ATOM 0 HG3 MET A 54 10.529 -7.799 8.754 1.00 1.11 H new ATOM 0 HE1 MET A 54 11.249 -9.634 12.067 1.00 4.52 H new ATOM 0 HE2 MET A 54 11.624 -10.147 10.405 1.00 4.52 H new ATOM 0 HE3 MET A 54 11.814 -8.440 10.873 1.00 4.52 H new ATOM 902 N LYS A 55 5.592 -8.483 8.927 1.00 0.82 N ATOM 903 CA LYS A 55 4.543 -8.745 9.900 1.00 1.08 C ATOM 904 C LYS A 55 3.559 -9.809 9.398 1.00 1.20 C ATOM 905 O LYS A 55 3.056 -10.578 10.196 1.00 1.56 O ATOM 906 CB LYS A 55 3.861 -7.461 10.395 1.00 1.14 C ATOM 907 CG LYS A 55 3.038 -6.694 9.351 1.00 2.64 C ATOM 908 CD LYS A 55 2.144 -5.679 10.088 1.00 3.27 C ATOM 909 CE LYS A 55 1.074 -5.030 9.198 1.00 4.92 C ATOM 910 NZ LYS A 55 1.626 -4.018 8.276 1.00 6.60 N ATOM 0 H LYS A 55 5.579 -7.562 8.489 1.00 0.82 H new ATOM 0 HA LYS A 55 5.021 -9.168 10.784 1.00 1.08 H new ATOM 0 HB2 LYS A 55 3.207 -7.718 11.228 1.00 1.14 H new ATOM 0 HB3 LYS A 55 4.628 -6.793 10.787 1.00 1.14 H new ATOM 0 HG2 LYS A 55 3.697 -6.181 8.651 1.00 2.64 H new ATOM 0 HG3 LYS A 55 2.428 -7.384 8.768 1.00 2.64 H new ATOM 0 HD2 LYS A 55 1.653 -6.181 10.922 1.00 3.27 H new ATOM 0 HD3 LYS A 55 2.773 -4.896 10.512 1.00 3.27 H new ATOM 0 HE2 LYS A 55 0.572 -5.805 8.619 1.00 4.92 H new ATOM 0 HE3 LYS A 55 0.318 -4.564 9.830 1.00 4.92 H new ATOM 0 HZ1 LYS A 55 1.002 -3.924 7.449 1.00 6.60 H new ATOM 0 HZ2 LYS A 55 1.693 -3.103 8.765 1.00 6.60 H new ATOM 0 HZ3 LYS A 55 2.573 -4.313 7.963 1.00 6.60 H new ATOM 924 N TRP A 56 3.395 -9.968 8.087 1.00 0.99 N ATOM 925 CA TRP A 56 2.472 -10.888 7.430 1.00 1.21 C ATOM 926 C TRP A 56 2.678 -12.294 7.953 1.00 1.70 C ATOM 927 O TRP A 56 1.750 -12.925 8.458 1.00 2.14 O ATOM 928 CB TRP A 56 2.714 -10.838 5.922 1.00 0.85 C ATOM 929 CG TRP A 56 2.132 -11.920 5.083 1.00 1.10 C ATOM 930 CD1 TRP A 56 0.819 -12.095 4.845 1.00 1.33 C ATOM 931 CD2 TRP A 56 2.823 -12.951 4.323 1.00 1.36 C ATOM 932 NE1 TRP A 56 0.641 -13.151 3.976 1.00 1.53 N ATOM 933 CE2 TRP A 56 1.849 -13.710 3.609 1.00 1.57 C ATOM 934 CE3 TRP A 56 4.177 -13.314 4.157 1.00 1.66 C ATOM 935 CZ2 TRP A 56 2.201 -14.764 2.755 1.00 1.93 C ATOM 936 CZ3 TRP A 56 4.536 -14.401 3.339 1.00 2.12 C ATOM 937 CH2 TRP A 56 3.555 -15.117 2.628 1.00 2.21 C ATOM 0 H TRP A 56 3.936 -9.424 7.415 1.00 0.99 H new ATOM 0 HA TRP A 56 1.444 -10.594 7.642 1.00 1.21 H new ATOM 0 HB2 TRP A 56 2.329 -9.887 5.554 1.00 0.85 H new ATOM 0 HB3 TRP A 56 3.791 -10.831 5.757 1.00 0.85 H new ATOM 0 HD1 TRP A 56 0.025 -11.499 5.270 1.00 1.33 H new ATOM 0 HE1 TRP A 56 -0.267 -13.477 3.646 1.00 1.53 H new ATOM 0 HE3 TRP A 56 4.946 -12.751 4.664 1.00 1.66 H new ATOM 0 HZ2 TRP A 56 1.442 -15.298 2.202 1.00 1.93 H new ATOM 0 HZ3 TRP A 56 5.574 -14.688 3.256 1.00 2.12 H new ATOM 0 HH2 TRP A 56 3.842 -15.936 1.986 1.00 2.21 H new